(2S,4R)-N-[(1R,2S)-2-ethenyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxypyrrolidin-1-ium-2-carboxamide chloride

C32H40ClN5O6S2 — CID 158699114

About (2S,4R)-N-[(1R,2S)-2-ethenyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxypyrrolidin-1-ium-2-carboxamide chloride

(2S,4R)-N-[(1R,2S)-2-ethenyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxypyrrolidin-1-ium-2-carboxamide chloride (PubChem CID 158699114) has the molecular formula C32H40ClN5O6S2 and a molecular weight of 690.29 g/mol. Its IUPAC name is (2S,4R)-N-[(1R,2S)-2-ethenyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxypyrrolidin-1-ium-2-carboxamide chloride.

Molecular Properties

• Compound Name: (2S,4R)-N-[(1R,2S)-2-ethenyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxypyrrolidin-1-ium-2-carboxamide chloride
• PubChem CID: 158699114
• Molecular Formula: C32H40ClN5O6S2
• Molecular Weight: 690.29 g/mol
• Exact Mass: 689.21
• IUPAC Name: (2S,4R)-N-[(1R,2S)-2-ethenyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxypyrrolidin-1-ium-2-carboxamide chloride
• SMILES: C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2cc(-c3nc(C(C)C)cs3)nc3c(C)c(OC)ccc23)C[NH2+]1)C(=O)NS(=O)(=O)C1(C)CC1.[Cl-]
• InChI: InChI=1S/C32H39N5O6S2.ClH/c1-7-19-14-32(19,30(39)37-45(40,41)31(5)10-11-31)36-28(38)22-12-20(15-33-22)43-26-13-23(29-35-24(16-44-29)17(2)3)34-27-18(4)25(42-6)9-8-21(26)27;/h7-9,13,16-17,19-20,22,33H,1,10-12,14-15H2,2-6H3,(H,36,38)(H,37,39);1H/t19-,20-,22+,32-;/m1./s1
• InChIKey: KAAWFCNHDTXXMW-LDAJHZMZSA-N
• XLogP: -0.05
• TPSA: 153.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	690.29
LogP ≤ 5	-0.05
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-N-[(1R,2S)-2-ethenyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxypyrrolidin-1-ium-2-carboxamide chloride?

The IUPAC name of (2S,4R)-N-[(1R,2S)-2-ethenyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxypyrrolidin-1-ium-2-carboxamide chloride (CID 158699114) is (2S,4R)-N-[(1R,2S)-2-ethenyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxypyrrolidin-1-ium-2-carboxamide chloride.

What is the SMILES notation for (2S,4R)-N-[(1R,2S)-2-ethenyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxypyrrolidin-1-ium-2-carboxamide chloride?

The canonical SMILES for (2S,4R)-N-[(1R,2S)-2-ethenyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxypyrrolidin-1-ium-2-carboxamide chloride is C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2cc(-c3nc(C(C)C)cs3)nc3c(C)c(OC)ccc23)C[NH2+]1)C(=O)NS(=O)(=O)C1(C)CC1.[Cl-].

What is the InChIKey of (2S,4R)-N-[(1R,2S)-2-ethenyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxypyrrolidin-1-ium-2-carboxamide chloride?

The InChIKey is KAAWFCNHDTXXMW-LDAJHZMZSA-N. The full InChI is InChI=1S/C32H39N5O6S2.ClH/c1-7-19-14-32(19,30(39)37-45(40,41)31(5)10-11-31)36-28(38)22-12-20(15-33-22)43-26-13-23(29-35-24(16-44-29)17(2)3)34-27-18(4)25(42-6)9-8-21(26)27;/h7-9,13,16-17,19-20,22,33H,1,10-12,14-15H2,2-6H3,(H,36,38)(H,37,39);1H/t19-,20-,22+,32-;/m1./s1.

What are the key properties of (2S,4R)-N-[(1R,2S)-2-ethenyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxypyrrolidin-1-ium-2-carboxamide chloride?

(2S,4R)-N-[(1R,2S)-2-ethenyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxypyrrolidin-1-ium-2-carboxamide chloride has a molecular weight of 690.29 g/mol, XLogP of -0.05, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-N-[(1R,2S)-2-ethenyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxypyrrolidin-1-ium-2-carboxamide chloride is sourced from PubChem (CID 158699114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).